LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Ti alpha phase (hcp)

units           metal
boundary        p p p

atom_style      atomic
#lattice                custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice         custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4 atoms
  using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass            * 47.90

fix                     relax all box/relax aniso 0
thermo          1
minimize        0 0 10000 100000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 1 2 2
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.85 | 4.85 | 4.85 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   0             -19.186187      0             -19.186187     -52654.105      74.135408    
         1   0             -19.186725      0             -19.186725     -52527.113      74.121586    
         2   0             -19.187261      0             -19.187261     -52400.121      74.107782    
         3   0             -19.187796      0             -19.187796     -52273.129      74.093995    
         4   0             -19.18833       0             -19.18833      -52146.139      74.080225    
         5   0             -19.188862      0             -19.188862     -52019.151      74.066473    
         6   0             -19.189393      0             -19.189393     -51892.165      74.052739    
         7   0             -19.189922      0             -19.189922     -51765.183      74.039023    
         8   0             -19.19045       0             -19.19045      -51638.205      74.025324    
         9   0             -19.190976      0             -19.190976     -51511.232      74.011642    
        10   0             -19.191501      0             -19.191501     -51384.265      73.997979    
        11   0             -19.192024      0             -19.192024     -51257.305      73.984333    
        12   0             -19.192546      0             -19.192546     -51130.351      73.970705    
        13   0             -19.193067      0             -19.193067     -51003.406      73.957094    
        14   0             -19.193586      0             -19.193586     -50876.469      73.943502    
        15   0             -19.194103      0             -19.194103     -50749.542      73.929927    
        16   0             -19.19462       0             -19.19462      -50622.625      73.916369    
        17   0             -19.195134      0             -19.195134     -50495.719      73.90283     
        18   0             -19.195648      0             -19.195648     -50368.824      73.889309    
        19   0             -19.19616       0             -19.19616      -50241.942      73.875805    
        20   0             -19.19667       0             -19.19667      -50115.073      73.862319    
        21   0             -19.197179      0             -19.197179     -49988.218      73.848851    
        22   0             -19.197687      0             -19.197687     -49861.378      73.835401    
        23   0             -19.198193      0             -19.198193     -49734.553      73.821968    
        24   0             -19.198698      0             -19.198698     -49607.744      73.808554    
        25   0             -19.199202      0             -19.199202     -49480.953      73.795157    
        26   0             -19.199704      0             -19.199704     -49354.178      73.781779    
        27   0             -19.200204      0             -19.200204     -49227.422      73.768418    
        28   0             -19.200704      0             -19.200704     -49100.685      73.755075    
        29   0             -19.201201      0             -19.201201     -48973.968      73.741751    
        30   0             -19.201698      0             -19.201698     -48847.272      73.728444    
        31   0             -19.202193      0             -19.202193     -48720.597      73.715155    
        32   0             -19.202687      0             -19.202687     -48593.943      73.701884    
        33   0             -19.203179      0             -19.203179     -48467.313      73.688632    
        34   0             -19.20367       0             -19.20367      -48340.706      73.675397    
        35   0             -19.204159      0             -19.204159     -48214.123      73.66218     
        36   0             -19.204647      0             -19.204647     -48087.566      73.648982    
        37   0             -19.205134      0             -19.205134     -47961.034      73.635801    
        38   0             -19.20562       0             -19.20562      -47834.528      73.622639    
        39   0             -19.206104      0             -19.206104     -47708.05       73.609495    
        40   0             -19.206586      0             -19.206586     -47581.599      73.596368    
        41   0             -19.207067      0             -19.207067     -47455.177      73.58326     
        42   0             -19.207547      0             -19.207547     -47328.785      73.570171    
        43   0             -19.208026      0             -19.208026     -47202.423      73.557099    
        44   0             -19.208503      0             -19.208503     -47076.091      73.544045    
        45   0             -19.208979      0             -19.208979     -46949.791      73.53101     
        46   0             -19.209453      0             -19.209453     -46823.524      73.517993    
        47   0             -19.209927      0             -19.209927     -46697.289      73.504994    
        48   0             -19.210398      0             -19.210398     -46571.088      73.492013    
        49   0             -19.210869      0             -19.210869     -46444.922      73.479051    
        50   0             -19.211338      0             -19.211338     -46318.791      73.466107    
        51   0             -19.211806      0             -19.211806     -46192.696      73.453181    
        52   0             -19.212272      0             -19.212272     -46066.637      73.440273    
        53   0             -19.212737      0             -19.212737     -45940.617      73.427384    
        54   0             -19.213201      0             -19.213201     -45814.634      73.414513    
        55   0             -19.213663      0             -19.213663     -45688.69       73.401661    
        56   0             -19.214124      0             -19.214124     -45562.785      73.388826    
        57   0             -19.214584      0             -19.214584     -45436.921      73.37601     
        58   0             -19.215043      0             -19.215043     -45311.098      73.363213    
        59   0             -19.2155        0             -19.2155       -45185.2        73.350434    
        60   0             -19.215956      0             -19.215956     -45059.109      73.337673    
        61   0             -19.21641       0             -19.21641      -44932.827      73.32493     
        62   0             -19.216863      0             -19.216863     -44806.355      73.312206    
        63   0             -19.217315      0             -19.217315     -44679.693      73.299501    
        64   0             -19.217766      0             -19.217766     -44552.844      73.286813    
        65   0             -19.218215      0             -19.218215     -44425.808      73.274145    
        66   0             -19.218663      0             -19.218663     -44298.587      73.261494    
        67   0             -19.219109      0             -19.219109     -44171.181      73.248862    
        68   0             -19.219555      0             -19.219555     -44043.595      73.236249    
        69   0             -19.219999      0             -19.219999     -43915.928      73.223653    
        70   0             -19.220441      0             -19.220441     -43788.226      73.211077    
        71   0             -19.220883      0             -19.220883     -43660.491      73.198518    
        72   0             -19.221323      0             -19.221323     -43532.724      73.185978    
        73   0             -19.221761      0             -19.221761     -43404.926      73.173457    
        74   0             -19.222199      0             -19.222199     -43277.098      73.160954    
        75   0             -19.222635      0             -19.222635     -43149.24       73.148469    
        76   0             -19.22307       0             -19.22307      -43021.355      73.136003    
        77   0             -19.223503      0             -19.223503     -42893.443      73.123556    
        78   0             -19.223936      0             -19.223936     -42765.506      73.111127    
        79   0             -19.224367      0             -19.224367     -42637.543      73.098716    
        80   0             -19.224796      0             -19.224796     -42509.558      73.086324    
        81   0             -19.225225      0             -19.225225     -42381.55       73.073951    
        82   0             -19.225652      0             -19.225652     -42253.52       73.061596    
        83   0             -19.226077      0             -19.226077     -42125.47       73.049259    
        84   0             -19.226502      0             -19.226502     -41997.402      73.036941    
        85   0             -19.226925      0             -19.226925     -41869.315      73.024642    
        86   0             -19.227347      0             -19.227347     -41741.211      73.012362    
        87   0             -19.227768      0             -19.227768     -41613.091      73.0001      
        88   0             -19.228187      0             -19.228187     -41484.957      72.987856    
        89   0             -19.228605      0             -19.228605     -41356.809      72.975632    
        90   0             -19.229022      0             -19.229022     -41228.649      72.963426    
        91   0             -19.229438      0             -19.229438     -41100.477      72.951238    
        92   0             -19.229852      0             -19.229852     -40972.295      72.939069    
        93   0             -19.230265      0             -19.230265     -40844.103      72.926919    
        94   0             -19.230677      0             -19.230677     -40715.903      72.914788    
        95   0             -19.231087      0             -19.231087     -40587.697      72.902675    
        96   0             -19.231497      0             -19.231497     -40459.484      72.890582    
        97   0             -19.231905      0             -19.231905     -40331.267      72.878506    
        98   0             -19.232311      0             -19.232311     -40203.046      72.86645     
        99   0             -19.232717      0             -19.232717     -40074.822      72.854412    
       100   0             -19.233121      0             -19.233121     -39946.597      72.842393    
       101   0             -19.233524      0             -19.233524     -39818.371      72.830393    
       102   0             -19.233926      0             -19.233926     -39690.147      72.818412    
       103   0             -19.234326      0             -19.234326     -39561.924      72.80645     
       104   0             -19.234725      0             -19.234725     -39433.704      72.794506    
       105   0             -19.235123      0             -19.235123     -39305.488      72.782581    
       106   0             -19.23552       0             -19.23552      -39177.277      72.770675    
       107   0             -19.235916      0             -19.235916     -39049.072      72.758788    
       108   0             -19.23631       0             -19.23631      -38920.875      72.74692     
       109   0             -19.236703      0             -19.236703     -38792.687      72.735071    
       110   0             -19.237095      0             -19.237095     -38664.508      72.723241    
       111   0             -19.237486      0             -19.237486     -38536.339      72.711429    
       112   0             -19.237875      0             -19.237875     -38408.183      72.699637    
       113   0             -19.238263      0             -19.238263     -38280.054      72.687863    
       114   0             -19.23865       0             -19.23865      -38151.984      72.676109    
       115   0             -19.239036      0             -19.239036     -38023.973      72.664373    
       116   0             -19.23942       0             -19.23942      -37896.022      72.652656    
       117   0             -19.239804      0             -19.239804     -37768.133      72.640959    
       118   0             -19.240186      0             -19.240186     -37640.306      72.62928     
       119   0             -19.240567      0             -19.240567     -37512.541      72.617621    
       120   0             -19.240946      0             -19.240946     -37384.84       72.60598     
       121   0             -19.241325      0             -19.241325     -37257.203      72.594359    
       122   0             -19.241702      0             -19.241702     -37129.632      72.582756    
       123   0             -19.242078      0             -19.242078     -37002.126      72.571173    
       124   0             -19.242453      0             -19.242453     -36874.688      72.559608    
       125   0             -19.242827      0             -19.242827     -36747.317      72.548063    
       126   0             -19.243199      0             -19.243199     -36620.014      72.536537    
       127   0             -19.243571      0             -19.243571     -36492.781      72.52503     
       128   0             -19.243941      0             -19.243941     -36365.617      72.513542    
       129   0             -19.24431       0             -19.24431      -36238.525      72.502073    
       130   0             -19.244678      0             -19.244678     -36111.504      72.490623    
       131   0             -19.245044      0             -19.245044     -35984.556      72.479192    
       132   0             -19.24541       0             -19.24541      -35857.681      72.467781    
       133   0             -19.245774      0             -19.245774     -35730.88       72.456388    
       134   0             -19.246137      0             -19.246137     -35604.154      72.445015    
       135   0             -19.246499      0             -19.246499     -35477.504      72.433661    
       136   0             -19.24686       0             -19.24686      -35350.93       72.422326    
       137   0             -19.247219      0             -19.247219     -35224.434      72.411011    
       138   0             -19.247578      0             -19.247578     -35098.016      72.399714    
       139   0             -19.247935      0             -19.247935     -34971.677      72.388437    
       140   0             -19.248291      0             -19.248291     -34845.417      72.377179    
       141   0             -19.248646      0             -19.248646     -34719.239      72.36594     
       142   0             -19.249         0             -19.249        -34593.141      72.35472     
       143   0             -19.249353      0             -19.249353     -34467.126      72.34352     
       144   0             -19.249704      0             -19.249704     -34341.194      72.332339    
       145   0             -19.250055      0             -19.250055     -34215.346      72.321177    
       146   0             -19.250404      0             -19.250404     -34089.583      72.310034    
       147   0             -19.250752      0             -19.250752     -33963.905      72.298911    
       148   0             -19.251099      0             -19.251099     -33838.314      72.287807    
       149   0             -19.251445      0             -19.251445     -33712.81       72.276722    
       150   0             -19.25179       0             -19.25179      -33587.394      72.265657    
       151   0             -19.252133      0             -19.252133     -33462.066      72.254611    
       152   0             -19.252476      0             -19.252476     -33336.829      72.243584    
       153   0             -19.252817      0             -19.252817     -33211.682      72.232577    
       154   0             -19.253158      0             -19.253158     -33086.626      72.221589    
       155   0             -19.253497      0             -19.253497     -32961.662      72.210621    
       156   0             -19.253835      0             -19.253835     -32836.791      72.199672    
       157   0             -19.254172      0             -19.254172     -32712.014      72.188742    
       158   0             -19.254508      0             -19.254508     -32587.332      72.177832    
       159   0             -19.254842      0             -19.254842     -32462.745      72.166941    
       160   0             -19.255176      0             -19.255176     -32338.255      72.156069    
       161   0             -19.255509      0             -19.255509     -32213.861      72.145217    
       162   0             -19.25584       0             -19.25584      -32089.566      72.134385    
       163   0             -19.25617       0             -19.25617      -31965.369      72.123572    
       164   0             -19.2565        0             -19.2565       -31841.272      72.112778    
       165   0             -19.256828      0             -19.256828     -31717.276      72.102004    
       166   0             -19.257155      0             -19.257155     -31593.38       72.09125     
       167   0             -19.257481      0             -19.257481     -31469.587      72.080515    
       168   0             -19.257806      0             -19.257806     -31345.897      72.0698      
       169   0             -19.25813       0             -19.25813      -31222.311      72.059104    
       170   0             -19.258452      0             -19.258452     -31098.829      72.048427    
       171   0             -19.258774      0             -19.258774     -30975.452      72.037771    
       172   0             -19.259095      0             -19.259095     -30852.183      72.027134    
       173   0             -19.259414      0             -19.259414     -30729.02       72.016516    
       174   0             -19.259733      0             -19.259733     -30605.965      72.005918    
       175   0             -19.26005       0             -19.26005      -30483.019      71.99534     
       176   0             -19.260367      0             -19.260367     -30360.183      71.984782    
       177   0             -19.260682      0             -19.260682     -30237.457      71.974243    
       178   0             -19.260996      0             -19.260996     -30114.843      71.963723    
       179   0             -19.26131       0             -19.26131      -29992.341      71.953224    
       180   0             -19.261622      0             -19.261622     -29869.952      71.942744    
       181   0             -19.261933      0             -19.261933     -29747.676      71.932284    
       182   0             -19.262243      0             -19.262243     -29625.516      71.921844    
       183   0             -19.262552      0             -19.262552     -29503.471      71.911423    
       184   0             -19.26286       0             -19.26286      -29381.543      71.901022    
       185   0             -19.263167      0             -19.263167     -29259.732      71.890641    
       186   0             -19.263473      0             -19.263473     -29138.039      71.88028     
       187   0             -19.263778      0             -19.263778     -29016.466      71.869938    
       188   0             -19.264082      0             -19.264082     -28895.012      71.859617    
       189   0             -19.264385      0             -19.264385     -28773.679      71.849315    
       190   0             -19.264686      0             -19.264686     -28652.467      71.839033    
       191   0             -19.264987      0             -19.264987     -28531.378      71.828771    
       192   0             -19.265287      0             -19.265287     -28410.412      71.818529    
       193   0             -19.265586      0             -19.265586     -28289.571      71.808306    
       194   0             -19.265884      0             -19.265884     -28168.854      71.798104    
       195   0             -19.26618       0             -19.26618      -28048.263      71.787921    
       196   0             -19.266476      0             -19.266476     -27927.799      71.777759    
       197   0             -19.266771      0             -19.266771     -27807.463      71.767616    
       198   0             -19.267065      0             -19.267065     -27687.255      71.757494    
       199   0             -19.267357      0             -19.267357     -27567.177      71.747391    
       200   0             -19.267649      0             -19.267649     -27447.228      71.737308    
       201   0             -19.26794       0             -19.26794      -27327.411      71.727246    
       202   0             -19.26823       0             -19.26823      -27207.726      71.717203    
       203   0             -19.268518      0             -19.268518     -27088.173      71.707181    
       204   0             -19.268806      0             -19.268806     -26968.754      71.697178    
       205   0             -19.269093      0             -19.269093     -26849.47       71.687196    
       206   0             -19.269379      0             -19.269379     -26730.321      71.677234    
       207   0             -19.269664      0             -19.269664     -26611.309      71.667292    
       208   0             -19.269948      0             -19.269948     -26492.433      71.65737     
       209   0             -19.270231      0             -19.270231     -26373.696      71.647468    
       210   0             -19.270512      0             -19.270512     -26255.097      71.637586    
       211   0             -19.270793      0             -19.270793     -26136.639      71.627725    
       212   0             -19.271073      0             -19.271073     -26018.321      71.617883    
       213   0             -19.271352      0             -19.271352     -25900.144      71.608062    
       214   0             -19.27163       0             -19.27163      -25782.11       71.598262    
       215   0             -19.271908      0             -19.271908     -25664.219      71.588481    
       216   0             -19.272184      0             -19.272184     -25546.473      71.578721    
       217   0             -19.272459      0             -19.272459     -25428.871      71.568981    
       218   0             -19.272733      0             -19.272733     -25311.416      71.559261    
       219   0             -19.273006      0             -19.273006     -25194.106      71.549562    
       220   0             -19.273279      0             -19.273279     -25076.942      71.539883    
       221   0             -19.27355       0             -19.27355      -24959.924      71.530224    
       222   0             -19.273821      0             -19.273821     -24843.053      71.520586    
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       224   0             -19.274359      0             -19.274359     -24609.756      71.501371    
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       226   0             -19.274893      0             -19.274893     -24377.056      71.482237    
       227   0             -19.275159      0             -19.275159     -24260.933      71.472701    
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       446   0             -19.31483       0             -19.31483      -4196.5442      69.921906    
       447   0             -19.31494       0             -19.31494      -4137.7752      69.917535    
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      1962   0             -19.324735      0             -19.324735      1.69674e-10    69.587141    
      1963   0             -19.324735      0             -19.324735      5.0011946e-11  69.587141    
      1964   0             -19.324735      0             -19.324735      7.5894942e-12  69.587141    
      1965   0             -19.324735      0             -19.324735     -3.3449691e-10  69.587141    
      1966   0             -19.324735      0             -19.324735      2.9518398e-10  69.587141    
      1967   0             -19.324735      0             -19.324735      1.0617304e-10  69.587141    
      1968   0             -19.324735      0             -19.324735     -4.8759651e-11  69.587141    
      1969   0             -19.324735      0             -19.324735     -1.0379576e-10  69.587141    
      1970   0             -19.324735      0             -19.324735      1.6120498e-10  69.587141    
      1971   0             -19.324735      0             -19.324735     -1.5226334e-10  69.587141    
      1972   0             -19.324735      0             -19.324735     -1.7867888e-10  69.587141    
      1973   0             -19.324735      0             -19.324735      3.4615283e-10  69.587141    
      1974   0             -19.324735      0             -19.324735     -1.6280343e-10  69.587141    
      1975   0             -19.324735      0             -19.324735     -2.0453608e-11  69.587141    
      1976   0             -19.324735      0             -19.324735      1.9946366e-10  69.587141    
      1977   0             -19.324735      0             -19.324735     -1.0038918e-10  69.587141    
      1978   0             -19.324735      0             -19.324735     -2.0453608e-11  69.587141    
      1979   0             -19.324735      0             -19.324735      1.226451e-10   69.587141    
      1980   0             -19.324735      0             -19.324735     -6.3134008e-11  69.587141    
      1981   0             -19.324735      0             -19.324735      8.2294548e-11  69.587141    
      1982   0             -19.324735      0             -19.324735      8.2294548e-11  69.587141    
      1983   0             -19.324735      0             -19.324735     -7.389543e-11   69.587141    
      1984   0             -19.324735      0             -19.324735     -2.0182347e-11  69.587141    
      1985   0             -19.324735      0             -19.324735     -2.034294e-11   69.587141    
      1986   0             -19.324735      0             -19.324735      1.1219404e-10  69.587141    
      1987   0             -19.324735      0             -19.324735      2.2732536e-10  69.587141    
      1988   0             -19.324735      0             -19.324735      2.3776144e-10  69.587141    
      1989   0             -19.324735      0             -19.324735      3.854408e-11   69.587141    
      1990   0             -19.324735      0             -19.324735     -1.0217152e-10  69.587141    
      1991   0             -19.324735      0             -19.324735     -1.8466743e-10  69.587141    
      1992   0             -19.324735      0             -19.324735      9.778141e-11   69.587141    
      1993   0             -19.324735      0             -19.324735     -1.6280343e-10  69.587141    
      1994   0             -19.324735      0             -19.324735     -1.0067292e-10  69.587141    
      1995   0             -19.324735      0             -19.324735     -4.8759651e-11  69.587141    
      1996   0             -19.324735      0             -19.324735     -2.7142781e-12  69.587141    
      1997   0             -19.324735      0             -19.324735      2.05146e-10    69.587141    
      1998   0             -19.324735      0             -19.324735     -1.0038918e-10  69.587141    
      1999   0             -19.324735      0             -19.324735     -2.0453608e-11  69.587141    
      2000   0             -19.324735      0             -19.324735      1.1376253e-10  69.587141    
      2001   0             -19.324735      0             -19.324735     -6.3134008e-11  69.587141    
      2002   0             -19.324735      0             -19.324735     -2.0182347e-11  69.587141    
      2003   0             -19.324735      0             -19.324735     -2.034294e-11   69.587141    
      2004   0             -19.324735      0             -19.324735     -2.0453608e-11  69.587141    
      2005   0             -19.324735      0             -19.324735      2.4063714e-10  69.587141    
      2006   0             -19.324735      0             -19.324735     -1.0038918e-10  69.587141    
      2007   0             -19.324735      0             -19.324735     -1.0379576e-10  69.587141    
      2008   0             -19.324735      0             -19.324735      1.1376253e-10  69.587141    
      2009   0             -19.324735      0             -19.324735     -1.2926271e-10  69.587141    
      2010   0             -19.324735      0             -19.324735      2.7718421e-10  69.587141    
      2011   0             -19.324735      0             -19.324735     -1.1024113e-10  69.587141    
      2012   0             -19.324735      0             -19.324735     -6.3134008e-11  69.587141    
      2013   0             -19.324735      0             -19.324735      8.7169764e-12  69.587141    
      2014   0             -19.324735      0             -19.324735      2.05146e-10    69.587141    
      2015   0             -19.324735      0             -19.324735     -1.6280343e-10  69.587141    
      2016   0             -19.324735      0             -19.324735      4.2824352e-11  69.587141    
      2017   0             -19.324735      0             -19.324735      8.9668531e-11  69.587141    
      2018   0             -19.324735      0             -19.324735     -2.4613227e-11  69.587141    
      2019   0             -19.324735      0             -19.324735      1.6168677e-10  69.587141    
      2020   0             -19.324735      0             -19.324735      1.8604704e-11  69.587141    
      2021   0             -19.324735      0             -19.324735     -2.3925088e-11  69.587141    
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      2023   0             -19.324735      0             -19.324735      7.7341115e-11  69.587141    
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      2028   0             -19.324735      0             -19.324735      9.4205918e-11  69.587141    
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      2030   0             -19.324735      0             -19.324735      7.7341115e-11  69.587141    
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      2066   0             -19.324735      0             -19.324735      3.0546029e-12  69.587141    
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      2071   0             -19.324735      0             -19.324735      1.226451e-10   69.587141    
      2072   0             -19.324735      0             -19.324735     -1.8630082e-10  69.587141    
      2073   0             -19.324735      0             -19.324735     -1.3416705e-10  69.587141    
      2074   0             -19.324735      0             -19.324735      7.7341115e-11  69.587141    
      2075   0             -19.324735      0             -19.324735     -2.0182347e-11  69.587141    
      2076   0             -19.324735      0             -19.324735     -1.6280343e-10  69.587141    
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      2078   0             -19.324735      0             -19.324735      6.344937e-11   69.587141    
      2079   0             -19.324735      0             -19.324735     -5.0599402e-11  69.587141    
      2080   0             -19.324735      0             -19.324735     -5.0599402e-11  69.587141    
      2081   0             -19.324735      0             -19.324735      1.6120498e-10  69.587141    
      2082   0             -19.324735      0             -19.324735     -1.0038918e-10  69.587141    
      2083   0             -19.324735      0             -19.324735     -1.0379576e-10  69.587141    
      2084   0             -19.324735      0             -19.324735      1.6120498e-10  69.587141    
      2085   0             -19.324735      0             -19.324735     -1.0038918e-10  69.587141    
      2086   0             -19.324735      0             -19.324735     -1.0379576e-10  69.587141    
      2087   0             -19.324735      0             -19.324735      1.673999e-11   69.587141    
      2088   0             -19.324735      0             -19.324735      2.05146e-10    69.587141    
      2089   0             -19.324735      0             -19.324735     -1.0038918e-10  69.587141    
      2090   0             -19.324735      0             -19.324735     -1.0379576e-10  69.587141    
      2091   0             -19.324735      0             -19.324735      1.1376253e-10  69.587141    
      2092   0             -19.324735      0             -19.324735     -1.2926271e-10  69.587141    
      2093   0             -19.324735      0             -19.324735     -1.131393e-11   69.587141    
      2094   0             -19.324735      0             -19.324735     -7.5303326e-11  69.587141    
      2095   0             -19.324735      0             -19.324735      2.9201372e-11  69.587141    
      2096   0             -19.324735      0             -19.324735      7.1293484e-11  69.587141    
      2097   0             -19.324735      0             -19.324735      1.673999e-11   69.587141    
      2098   0             -19.324735      0             -19.324735      2.7054579e-11  69.587141    
      2099   0             -19.324735      0             -19.324735     -7.2119749e-11  69.587141    
      2100   0             -19.324735      0             -19.324735      5.1972351e-11  69.587141    
      2101   0             -19.324735      0             -19.324735      2.0801505e-10  69.587141    
      2102   0             -19.324735      0             -19.324735     -1.2974698e-10  69.587141    
      2103   0             -19.324735      0             -19.324735     -1.2974698e-10  69.587141    
      2104   0             -19.324735      0             -19.324735      1.6168677e-10  69.587141    
      2105   0             -19.324735      0             -19.324735     -1.7424051e-10  69.587141    
      2106   0             -19.324735      0             -19.324735     -2.0453608e-11  69.587141    
      2107   0             -19.324735      0             -19.324735      1.9946366e-10  69.587141    
      2108   0             -19.324735      0             -19.324735     -1.6570742e-10  69.587141    
      2109   0             -19.324735      0             -19.324735     -2.4613227e-11  69.587141    
      2110   0             -19.324735      0             -19.324735      1.226451e-10   69.587141    
      2111   0             -19.324735      0             -19.324735      2.145636e-10   69.587141    
      2112   0             -19.324735      0             -19.324735     -1.3294304e-11  69.587141    
      2113   0             -19.324735      0             -19.324735     -9.992321e-11   69.587141    
      2114   0             -19.324735      0             -19.324735     -7.8710736e-11  69.587141    
      2115   0             -19.324735      0             -19.324735     -1.0874836e-10  69.587141    
      2116   0             -19.324735      0             -19.324735      6.0315719e-11  69.587141    
      2117   0             -19.324735      0             -19.324735      2.5677969e-10  69.587141    
      2118   0             -19.324735      0             -19.324735     -7.8710736e-11  69.587141    
      2119   0             -19.324735      0             -19.324735     -1.0874836e-10  69.587141    
      2120   0             -19.324735      0             -19.324735      4.2869284e-11  69.587141    
      2121   0             -19.324735      0             -19.324735      5.4175725e-11  69.587141    
      2122   0             -19.324735      0             -19.324735      1.1923353e-10  69.587141    
      2123   0             -19.324735      0             -19.324735     -3.5578511e-11  69.587141    
      2124   0             -19.324735      0             -19.324735     -3.5578511e-11  69.587141    
      2125   0             -19.324735      0             -19.324735      9.4205918e-11  69.587141    
      2126   0             -19.324735      0             -19.324735     -6.1062936e-11  69.587141    
      2127   0             -19.324735      0             -19.324735      7.7341115e-11  69.587141    
      2128   0             -19.324735      0             -19.324735     -2.073319e-11   69.587141    
      2129   0             -19.324735      0             -19.324735     -1.0067292e-10  69.587141    
      2130   0             -19.324735      0             -19.324735      7.5894942e-12  69.587141    
      2131   0             -19.324735      0             -19.324735      7.4039381e-12  69.587141    
      2132   0             -19.324735      0             -19.324735      1.2273995e-10  69.587141    
      2133   0             -19.324735      0             -19.324735     -1.0038918e-10  69.587141    
      2134   0             -19.324735      0             -19.324735     -1.0379576e-10  69.587141    
      2135   0             -19.324735      0             -19.324735      1.1376253e-10  69.587141    
      2136   0             -19.324735      0             -19.324735     -6.3134008e-11  69.587141    
      2137   0             -19.324735      0             -19.324735     -2.0182347e-11  69.587141    
      2138   0             -19.324735      0             -19.324735      7.9754177e-11  69.587141    
      2139   0             -19.324735      0             -19.324735      2.1840702e-11  69.587141    
      2140   0             -19.324735      0             -19.324735      1.7410904e-10  69.587141    
      2141   0             -19.324735      0             -19.324735      1.7410904e-10  69.587141    
      2142   0             -19.324735      0             -19.324735     -9.5666236e-11  69.587141    
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      2150   0             -19.324735      0             -19.324735      1.1376253e-10  69.587141    
      2151   0             -19.324735      0             -19.324735     -7.5303326e-11  69.587141    
      2152   0             -19.324735      0             -19.324735     -5.611616e-11   69.587141    
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      2154   0             -19.324735      0             -19.324735     -1.1024113e-10  69.587141    
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      3225   0             -19.324735      0             -19.324735     -1.281111e-10   69.587141    
      3226   0             -19.324735      0             -19.324735     -3.7012202e-11  69.587141    
      3227   0             -19.324735      0             -19.324735      7.9156736e-11  69.587141    
      3228   0             -19.324735      0             -19.324735     -9.7705689e-11  69.587141    
      3229   0             -19.324735      0             -19.324735      1.1028523e-11  69.587141    
      3230   0             -19.324735      0             -19.324735      2.6470785e-10  69.587141    
      3231   0             -19.324735      0             -19.324735      2.6470785e-10  69.587141    
      3232   0             -19.324735      0             -19.324735     -7.7719716e-11  69.587141    
      3233   0             -19.324735      0             -19.324735     -5.6911638e-11  69.587141    
      3234   0             -19.324735      0             -19.324735     -5.6911638e-11  69.587141    
      3235   0             -19.324735      0             -19.324735      3.2294251e-11  69.587141    
      3236   0             -19.324735      0             -19.324735     -6.1858414e-11  69.587141    
      3237   0             -19.324735      0             -19.324735      2.021588e-10   69.587141    
      3238   0             -19.324735      0             -19.324735     -6.8446071e-11  69.587141    
      3239   0             -19.324735      0             -19.324735     -6.8446071e-11  69.587141    
      3240   0             -19.324735      0             -19.324735      1.7700305e-10  69.587141    
      3241   0             -19.324735      0             -19.324735     -1.377908e-10   69.587141    
      3242   0             -19.324735      0             -19.324735     -7.9535337e-11  69.587141    
      3243   0             -19.324735      0             -19.324735     -6.1926645e-11  69.587141    
      3244   0             -19.324735      0             -19.324735      1.1109152e-10  69.587141    
      3245   0             -19.324735      0             -19.324735      1.1109152e-10  69.587141    
      3246   0             -19.324735      0             -19.324735      1.6104522e-10  69.587141    
      3247   0             -19.324735      0             -19.324735     -1.0852702e-10  69.587141    
      3248   0             -19.324735      0             -19.324735     -7.9535337e-11  69.587141    
      3249   0             -19.324735      0             -19.324735      1.7842093e-10  69.587141    
      3250   0             -19.324735      0             -19.324735     -7.6242756e-11  69.587141    
      3251   0             -19.324735      0             -19.324735     -7.8387885e-11  69.587141    
      3252   0             -19.324735      0             -19.324735     -6.466339e-11   69.587141    
      3253   0             -19.324735      0             -19.324735     -5.1163559e-11  69.587141    
      3254   0             -19.324735      0             -19.324735      2.4612395e-10  69.587141    
      3255   0             -19.324735      0             -19.324735     -1.0684287e-10  69.587141    
      3256   0             -19.324735      0             -19.324735     -5.0256581e-11  69.587141    
      3257   0             -19.324735      0             -19.324735      1.2305282e-10  69.587141    
      3258   0             -19.324735      0             -19.324735     -8.5167755e-11  69.587141    
      3259   0             -19.324735      0             -19.324735     -6.466339e-11   69.587141    
      3260   0             -19.324735      0             -19.324735      1.5947008e-10  69.587141    
      3261   0             -19.324735      0             -19.324735     -1.4840328e-10  69.587141    
      3262   0             -19.324735      0             -19.324735     -4.7175351e-11  69.587141    
      3263   0             -19.324735      0             -19.324735      8.2150596e-11  69.587141    
      3264   0             -19.324735      0             -19.324735      3.4351427e-10  69.587141    
      3265   0             -19.324735      0             -19.324735     -1.5159102e-10  69.587141    
      3266   0             -19.324735      0             -19.324735     -4.7175351e-11  69.587141    
      3267   0             -19.324735      0             -19.324735     -5.0256581e-11  69.587141    
      3268   0             -19.324735      0             -19.324735      9.5152005e-11  69.587141    
      3269   0             -19.324735      0             -19.324735      4.7888203e-10  69.587141    
      3270   0             -19.324735      0             -19.324735     -2.9332259e-10  69.587141    
      3271   0             -19.324735      0             -19.324735     -3.0803811e-10  69.587141    
      3272   0             -19.324735      0             -19.324735      2.1276212e-10  69.587141    
      3273   0             -19.324735      0             -19.324735     -6.4231535e-11  69.587141    
      3274   0             -19.324735      0             -19.324735     -3.7284295e-11  69.587141    
      3275   0             -19.324735      0             -19.324735     -3.4947786e-13  69.587141    
      3276   0             -19.324735      0             -19.324735      8.9620269e-11  69.587141    
      3277   0             -19.324735      0             -19.324735      1.9333448e-10  69.587141    
      3278   0             -19.324735      0             -19.324735      1.8628751e-10  69.587141    
      3279   0             -19.324735      0             -19.324735     -1.3479278e-10  69.587141    
      3280   0             -19.324735      0             -19.324735     -2.7082038e-11  69.587141    
      3281   0             -19.324735      0             -19.324735     -2.8370946e-11  69.587141    
      3282   0             -19.324735      0             -19.324735      1.8628751e-10  69.587141    
      3283   0             -19.324735      0             -19.324735     -1.0221146e-10  69.587141    
      3284   0             -19.324735      0             -19.324735     -1.3921451e-10  69.587141    
      3285   0             -19.324735      0             -19.324735      1.8816803e-10  69.587141    
      3286   0             -19.324735      0             -19.324735     -1.0933415e-10  69.587141    
      3287   0             -19.324735      0             -19.324735     -5.2989997e-11  69.587141    
      3288   0             -19.324735      0             -19.324735      1.8816803e-10  69.587141    
      3289   0             -19.324735      0             -19.324735     -5.4476942e-11  69.587141    
      3290   0             -19.324735      0             -19.324735     -1.6548276e-10  69.587141    
      3291   0             -19.324735      0             -19.324735     -1.6521649e-10  69.587141    
      3292   0             -19.324735      0             -19.324735      2.9943346e-10  69.587141    
      3293   0             -19.324735      0             -19.324735     -1.1996743e-10  69.587141    
      3294   0             -19.324735      0             -19.324735     -1.1996743e-10  69.587141    
      3295   0             -19.324735      0             -19.324735      6.4468681e-11  69.587141    
      3296   0             -19.324735      0             -19.324735      1.0074032e-10  69.587141    
      3297   0             -19.324735      0             -19.324735     -2.568654e-10   69.587141    
      3298   0             -19.324735      0             -19.324735      2.4619883e-10  69.587141    
      3299   0             -19.324735      0             -19.324735     -1.0116718e-10  69.587141    
      3300   0             -19.324735      0             -19.324735      1.0074032e-10  69.587141    
      3301   0             -19.324735      0             -19.324735      2.1166543e-10  69.587141    
      3302   0             -19.324735      0             -19.324735      3.1202548e-11  69.587141    
      3303   0             -19.324735      0             -19.324735     -1.1509887e-10  69.587141    
      3304   0             -19.324735      0             -19.324735     -1.8297579e-10  69.587141    
      3305   0             -19.324735      0             -19.324735      1.9651473e-11  69.587141    
      3306   0             -19.324735      0             -19.324735      2.2018853e-10  69.587141    
      3307   0             -19.324735      0             -19.324735     -6.0908999e-13  69.587141    
      3308   0             -19.324735      0             -19.324735     -1.1509887e-10  69.587141    
      3309   0             -19.324735      0             -19.324735      7.4940535e-11  69.587141    
      3310   0             -19.324735      0             -19.324735      4.6125253e-11  69.587141    
      3311   0             -19.324735      0             -19.324735      4.6125253e-11  69.587141    
      3312   0             -19.324735      0             -19.324735     -2.5193277e-10  69.587141    
      3313   0             -19.324735      0             -19.324735     -1.7116594e-10  69.587141    
      3314   0             -19.324735      0             -19.324735     -1.1441073e-10  69.587141    
      3315   0             -19.324735      0             -19.324735      2.1918669e-10  69.587141    
      3316   0             -19.324735      0             -19.324735      1.1329739e-10  69.587141    
      3317   0             -19.324735      0             -19.324735     -2.5193277e-10  69.587141    
      3318   0             -19.324735      0             -19.324735     -2.1589411e-10  69.587141    
      3319   0             -19.324735      0             -19.324735      9.5374173e-12  69.587141    
      3320   0             -19.324735      0             -19.324735      8.8949605e-11  69.587141    
      3321   0             -19.324735      0             -19.324735     -5.68251e-11    69.587141    
      3322   0             -19.324735      0             -19.324735      1.8994954e-10  69.587141    
      3323   0             -19.324735      0             -19.324735      2.4581524e-10  69.587141    
      3324   0             -19.324735      0             -19.324735     -9.5590516e-11  69.587141    
      3325   0             -19.324735      0             -19.324735     -1.0219066e-10  69.587141    
      3326   0             -19.324735      0             -19.324735      8.8770705e-11  69.587141    
      3327   0             -19.324735      0             -19.324735     -3.4377804e-11  69.587141    
      3328   0             -19.324735      0             -19.324735     -7.4425471e-11  69.587141    
      3329   0             -19.324735      0             -19.324735      1.1046413e-10  69.587141    
      3330   0             -19.324735      0             -19.324735      1.5293817e-12  69.587141    
      3331   0             -19.324735      0             -19.324735     -3.5756578e-11  69.587141    
      3332   0             -19.324735      0             -19.324735      1.4594695e-10  69.587141    
      3333   0             -19.324735      0             -19.324735      1.5336919e-10  69.587141    
      3334   0             -19.324735      0             -19.324735      2.4444312e-11  69.587141    
      3335   0             -19.324735      0             -19.324735     -5.7622243e-12  69.587141    
      3336   0             -19.324735      0             -19.324735     -6.0136819e-11  69.587141    
      3337   0             -19.324735      0             -19.324735      1.4585708e-10  69.587141    
      3338   0             -19.324735      0             -19.324735     -3.1972481e-10  69.587141    
      3339   0             -19.324735      0             -19.324735      6.4304759e-11  69.587141    
      3340   0             -19.324735      0             -19.324735     -7.6536484e-11  69.587141    
      3341   0             -19.324735      0             -19.324735      1.6843086e-10  69.587141    
      3342   0             -19.324735      0             -19.324735      1.6843086e-10  69.587141    
      3343   0             -19.324735      0             -19.324735      1.1323083e-11  69.587141    
      3344   0             -19.324735      0             -19.324735     -9.7050002e-11  69.587141    
      3345   0             -19.324735      0             -19.324735      3.0210697e-11  69.587141    
      3346   0             -19.324735      0             -19.324735      2.6003649e-11  69.587141    
      3347   0             -19.324735      0             -19.324735      1.3135542e-10  69.587141    
      3348   0             -19.324735      0             -19.324735     -5.3579117e-11  69.587141    
      3349   0             -19.324735      0             -19.324735     -4.0751615e-11  69.587141    
      3350   0             -19.324735      0             -19.324735      8.9993046e-11  69.587141    
      3351   0             -19.324735      0             -19.324735     -1.4929278e-10  69.587141    
      3352   0             -19.324735      0             -19.324735     -4.2925867e-11  69.587141    
      3353   0             -19.324735      0             -19.324735      8.8862235e-11  69.587141    
      3354   0             -19.324735      0             -19.324735     -9.0885879e-11  69.587141    
      3355   0             -19.324735      0             -19.324735     -9.0885879e-11  69.587141    
      3356   0             -19.324735      0             -19.324735      1.4263689e-11  69.587141    
      3357   0             -19.324735      0             -19.324735      3.7999061e-11  69.587141    
      3358   0             -19.324735      0             -19.324735     -5.3579117e-11  69.587141    
      3359   0             -19.324735      0             -19.324735     -2.1157223e-10  69.587141    
      3360   0             -19.324735      0             -19.324735      7.7643164e-11  69.587141    
      3361   0             -19.324735      0             -19.324735     -1.4629809e-11  69.587141    
      3362   0             -19.324735      0             -19.324735     -2.7792144e-10  69.587141    
      3363   0             -19.324735      0             -19.324735      6.8135702e-11  69.587141    
      3364   0             -19.324735      0             -19.324735      2.104098e-10   69.587141    
      3365   0             -19.324735      0             -19.324735      1.0570457e-10  69.587141    
      3366   0             -19.324735      0             -19.324735     -1.2945575e-10  69.587141    
      3367   0             -19.324735      0             -19.324735     -2.4956214e-10  69.587141    
      3368   0             -19.324735      0             -19.324735     -1.1304194e-10  69.587141    
      3369   0             -19.324735      0             -19.324735      2.3125117e-10  69.587141    
      3370   0             -19.324735      0             -19.324735     -3.1652044e-10  69.587141    
      3371   0             -19.324735      0             -19.324735      2.322322e-10   69.587141    
      3372   0             -19.324735      0             -19.324735     -2.6733059e-10  69.587141    
      3373   0             -19.324735      0             -19.324735      2.5476437e-10  69.587141    
      3374   0             -19.324735      0             -19.324735     -3.1456336e-10  69.587141    
      3375   0             -19.324735      0             -19.324735      1.8806153e-10  69.587141    
      3376   0             -19.324735      0             -19.324735      1.0437406e-10  69.587141    
      3377   0             -19.324735      0             -19.324735     -2.0942711e-10  69.587141    
      3378   0             -19.324735      0             -19.324735      2.5070127e-10  69.587141    
      3379   0             -19.324735      0             -19.324735     -2.6733059e-10  69.587141    
      3380   0             -19.324735      0             -19.324735      1.5096778e-10  69.587141    
      3381   0             -19.324735      0             -19.324735      4.2917546e-11  69.587141    
      3382   0             -19.324735      0             -19.324735     -3.171703e-10   69.587141    
      3383   0             -19.324735      0             -19.324735      9.6659752e-11  69.587141    
      3384   0             -19.324735      0             -19.324735      1.5749053e-10  69.587141    
      3385   0             -19.324735      0             -19.324735      7.3637482e-11  69.587141    
      3386   0             -19.324735      0             -19.324735     -1.5128148e-10  69.587141    
      3387   0             -19.324735      0             -19.324735     -1.5128148e-10  69.587141    
      3388   0             -19.324735      0             -19.324735      1.5096778e-10  69.587141    
      3389   0             -19.324735      0             -19.324735     -5.5217502e-12  69.587141    
      3390   0             -19.324735      0             -19.324735     -3.8158822e-11  69.587141    
      3391   0             -19.324735      0             -19.324735     -2.3048065e-11  69.587141    
      3392   0             -19.324735      0             -19.324735      7.9983833e-11  69.587141    
      3393   0             -19.324735      0             -19.324735      1.4522303e-10  69.587141    
      3394   0             -19.324735      0             -19.324735     -1.1998324e-10  69.587141    
      3395   0             -19.324735      0             -19.324735     -1.1998324e-10  69.587141    
      3396   0             -19.324735      0             -19.324735      1.4522303e-10  69.587141    
      3397   0             -19.324735      0             -19.324735     -8.5196046e-11  69.587141    
      3398   0             -19.324735      0             -19.324735     -2.2026258e-11  69.587141    
      3399   0             -19.324735      0             -19.324735     -1.3052665e-10  69.587141    
      3400   0             -19.324735      0             -19.324735      1.6030217e-11  69.587141    
      3401   0             -19.324735      0             -19.324735     -3.0150787e-11  69.587141    
      3402   0             -19.324735      0             -19.324735      1.1145515e-10  69.587141    
      3403   0             -19.324735      0             -19.324735      1.4522303e-10  69.587141    
      3404   0             -19.324735      0             -19.324735     -1.1998324e-10  69.587141    
      3405   0             -19.324735      0             -19.324735      1.4522303e-10  69.587141    
      3406   0             -19.324735      0             -19.324735     -8.5196046e-11  69.587141    
      3407   0             -19.324735      0             -19.324735      2.1608549e-11  69.587141    
      3408   0             -19.324735      0             -19.324735     -1.4154186e-10  69.587141    
      3409   0             -19.324735      0             -19.324735     -1.4940095e-10  69.587141    
      3410   0             -19.324735      0             -19.324735     -9.8061824e-11  69.587141    
      3411   0             -19.324735      0             -19.324735      9.0820143e-11  69.587141    
      3412   0             -19.324735      0             -19.324735      5.0507872e-11  69.587141    
      3413   0             -19.324735      0             -19.324735      6.0218364e-11  69.587141    
      3414   0             -19.324735      0             -19.324735     -9.2515111e-11  69.587141    
      3415   0             -19.324735      0             -19.324735     -9.5091262e-11  69.587141    
      3416   0             -19.324735      0             -19.324735     -1.2408212e-10  69.587141    
      3417   0             -19.324735      0             -19.324735      2.7185633e-10  69.587141    
      3418   0             -19.324735      0             -19.324735     -3.8475848e-11  69.587141    
      3419   0             -19.324735      0             -19.324735     -9.5091262e-11  69.587141    
      3420   0             -19.324735      0             -19.324735     -1.0926841e-10  69.587141    
      3421   0             -19.324735      0             -19.324735      1.4819359e-10  69.587141    
      3422   0             -19.324735      0             -19.324735     -1.7758468e-11  69.587141    
      3423   0             -19.324735      0             -19.324735     -1.7758468e-11  69.587141    
Loop time of 1.06201 on 1 procs for 3423 steps with 4 atoms

99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = quadratic factors are zero
  Energy initial, next-to-last, final = 
     -19.1861867348158  -19.3247351111814  -19.3247351111814
  Force two-norm initial, final = 4.5945611 3.5266103e-15
  Force max component initial, final = 3.9200702 2.0376244e-15
  Final line search alpha, max atom move = 1 2.0376244e-15
  Iterations, force evaluations = 3423 6236

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.98145    | 0.98145    | 0.98145    |   0.0 | 92.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014136   | 0.014136   | 0.014136   |   0.0 |  1.33
Output  | 0.021117   | 0.021117   | 0.021117   |   0.0 |  1.99
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.04531    |            |       |  4.27

Nlocal:              4 ave           4 max           4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            412 ave         412 max         412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            172 ave         172 max         172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:          344 ave         344 max         344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0

variable        cohesive_energy equal pe/atoms
variable        lattice_parameter equal lx
variable        c_to_a equal lz/lx
run                     0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 3.725 | 3.725 | 3.725 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      3423   0             -19.324735      0             -19.324735     -1.7758468e-11  69.587141    
Loop time of 1.173e-06 on 1 procs for 0 steps with 4 atoms

255.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1.173e-06  |            |       |100.00

Nlocal:              4 ave           4 max           4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            412 ave         412 max         412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            208 ave         208 max         208 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:          416 ave         416 max         416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416
Ave neighs/atom = 104
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy:  ${cohesive_energy} eV/atom"
Calculated cohesive energy:  -4.83118377779534 eV/atom
print           "Reference cohesive energy:   -4.831 eV/atom"
Reference cohesive energy:   -4.831 eV/atom
print           "Calculated lattice parameter: ${lattice_parameter} A"
Calculated lattice parameter: 2.9304937210165 A
print           "Reference lattice parameter:  2.9304 A"
Reference lattice parameter:  2.9304 A
print           "C/A ratio:                    ${c_to_a}"
C/A ratio:                    1.59641567225833
print           "Reference c/a ratio:          1.596"
Reference c/a ratio:          1.596
print           "===================================================="
====================================================

#dump           1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:01
